4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide

C16H16N2O3 — CID 2671607

IUPAC4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O3/c1-11-3-6-13(7-4-11)10-17-16(19)14-8-5-12(2)15(9-14)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyPEPDUZQYPMXNKN-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.14
Rot. Bonds4

About 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide

4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide (PubChem CID 2671607) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
PubChem CID2671607
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O3/c1-11-3-6-13(7-4-11)10-17-16(19)14-8-5-12(2)15(9-14)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyPEPDUZQYPMXNKN-UHFFFAOYSA-N
XLogP3.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24575004
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide (CID 2671607) is 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide is Cc1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide?
The InChIKey is PEPDUZQYPMXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-3-6-13(7-4-11)10-17-16(19)14-8-5-12(2)15(9-14)18(20)21/h3-9H,10H2,1-2H3,(H,17,19).
What are the key properties of 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide?
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide has a molecular weight of 284.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 2671607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).